23736 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 -1 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 4 6 7 8 8 5 9 10 8 11 12 13 14 15 16 17 18 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 2.866 6.3301 5.4641 3.732 4.5981 2 2.866 5.4641 4.1306 3.3335 4.1996 4.9966 2.31 1.4631 1.69 2.246 2.866 3.486 -0.25 -0.25 1.25 0.25 -0.25 0.25 -1.25 0.25 0.7249 0.7249 -0.7249 -0.7249 0.7869 0.56 -0.2869 -1.25 -1.87 -1.25 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.396 Cactvs xemistry.com 2012.02.08 75 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.396 Cactvs xemistry.com 2012.02.08 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.396 Cactvs xemistry.com 2012.02.08 0 Count Rotatable Bond 5 E_NROTBONDS 3.396 Cactvs xemistry.com 2012.02.08 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.396 Cactvs xemistry.com 2012.02.08 00000371C0603000400000000000000000000000000000000000000000000000000000000000001A0400000000080084C0008208000000080800009008000000000000100000010000000000002000000000000000000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.1.0 LexiChem openeye.com 2012.02.08 3-dimethylsulfoniopropanoate IUPAC Name CAS-like Style 1 2.1.0 LexiChem openeye.com 2012.02.08 3-dimethylsulfoniopropanoate IUPAC Name Preferred 1 2.1.0 LexiChem openeye.com 2012.02.08 3-dimethylsulfoniopropanoate IUPAC Name Systematic 1 2.1.0 LexiChem openeye.com 2012.02.08 3-dimethylsulfoniopropanoate IUPAC Name Traditional 1 2.1.0 LexiChem openeye.com 2012.02.08 3-dimethylsulfoniopropionate InChI Standard 1 1.0.4 InChI iupac.org 2012.02.08 InChI=1S/C5H10O2S/c1-8(2)4-3-5(6)7/h3-4H2,1-2H3 InChIKey Standard 1 1.0.4 InChI iupac.org 2012.02.08 DFPOZTRSOAQFIK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2012.02.08 1 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 134.040151 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 C5H10O2S Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 134.1967 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.02.08 C[S+](C)CCC(=O)[O-] SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.02.08 C[S+](C)CCC(=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.396 Cactvs xemistry.com 2012.02.08 41.1 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 134.040151 8 0 0 0 0 0 0 0 1 1